2-[(2S,5S)-2-[(3S,6R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetic acid

C22H37NO17 — CID 70870592

About 2-[(2S,5S)-2-[(3S,6R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetic acid

2-[(2S,5S)-2-[(3S,6R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetic acid (PubChem CID 70870592) has the molecular formula C22H37NO17 and a molecular weight of 587.53 g/mol. Its IUPAC name is 2-[(2S,5S)-2-[(3S,6R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[(2S,5S)-2-[(3S,6R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetic acid
• PubChem CID: 70870592
• Molecular Formula: C22H37NO17
• Molecular Weight: 587.53 g/mol
• Exact Mass: 587.21
• IUPAC Name: 2-[(2S,5S)-2-[(3S,6R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetic acid
• SMILES: CC(=O)NC1C(O[C@@H]2OC(C)[C@@H](O)C(O)C2O)[C@H](O[C@@H]2OC(CO)[C@H](O)C(OCC(=O)O)C2O)C(CO)O[C@H]1O
• InChI: InChI=1S/C22H37NO17/c1-6-12(29)14(31)15(32)21(36-6)40-18-11(23-7(2)26)20(34)37-9(4-25)17(18)39-22-16(33)19(35-5-10(27)28)13(30)8(3-24)38-22/h6,8-9,11-22,24-25,29-34H,3-5H2,1-2H3,(H,23,26)(H,27,28)/t6?,8?,9?,11?,12-,13+,14?,15?,16?,17-,18?,19?,20-,21+,22+/m1/s1
• InChIKey: WXZJTZHRNVMMAO-LXHQKKFASA-N
• XLogP: -6.29
• TPSA: 283.62 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	587.53
LogP ≤ 5	-6.29
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5S)-2-[(3S,6R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetic acid?

The IUPAC name of 2-[(2S,5S)-2-[(3S,6R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetic acid (CID 70870592) is 2-[(2S,5S)-2-[(3S,6R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetic acid.

What is the SMILES notation for 2-[(2S,5S)-2-[(3S,6R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetic acid?

The canonical SMILES for 2-[(2S,5S)-2-[(3S,6R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetic acid is CC(=O)NC1C(O[C@@H]2OC(C)[C@@H](O)C(O)C2O)[C@H](O[C@@H]2OC(CO)[C@H](O)C(OCC(=O)O)C2O)C(CO)O[C@H]1O.

What is the InChIKey of 2-[(2S,5S)-2-[(3S,6R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetic acid?

The InChIKey is WXZJTZHRNVMMAO-LXHQKKFASA-N. The full InChI is InChI=1S/C22H37NO17/c1-6-12(29)14(31)15(32)21(36-6)40-18-11(23-7(2)26)20(34)37-9(4-25)17(18)39-22-16(33)19(35-5-10(27)28)13(30)8(3-24)38-22/h6,8-9,11-22,24-25,29-34H,3-5H2,1-2H3,(H,23,26)(H,27,28)/t6?,8?,9?,11?,12-,13+,14?,15?,16?,17-,18?,19?,20-,21+,22+/m1/s1.

What are the key properties of 2-[(2S,5S)-2-[(3S,6R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetic acid?

2-[(2S,5S)-2-[(3S,6R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetic acid has a molecular weight of 587.53 g/mol, XLogP of -6.29, 10 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,5S)-2-[(3S,6R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetic acid is sourced from PubChem (CID 70870592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).